[(1R)-2-(7-fluoro-1-benzofuran-3-yl)-1-[(2-phenylacetyl)amino]ethoxy]boronic acid

C18H17BFNO5 — CID 142771926

IUPAC[(1R)-2-(7-fluoro-1-benzofuran-3-yl)-1-[(2-phenylacetyl)amino]ethoxy]boronic acid
SMILESO=C(Cc1ccccc1)N[C@@H](Cc1coc2c(F)cccc12)OB(O)O
InChIInChI=1S/C18H17BFNO5/c20-15-8-4-7-14-13(11-25-18(14)15)10-17(26-19(23)24)21-16(22)9-12-5-2-1-3-6-12/h1-8,11,17,23-24H,9-10H2,(H,21,22)/t17-/m1/s1
InChIKeySDXYWYSNLDTLEZ-QGZVFWFLSA-N
MW357.15 g/mol
LogP1.79
Rot. Bonds7

About [(1R)-2-(7-fluoro-1-benzofuran-3-yl)-1-[(2-phenylacetyl)amino]ethoxy]boronic acid

[(1R)-2-(7-fluoro-1-benzofuran-3-yl)-1-[(2-phenylacetyl)amino]ethoxy]boronic acid (PubChem CID 142771926) has the molecular formula C18H17BFNO5 and a molecular weight of 357.15 g/mol. Its IUPAC name is [(1R)-2-(7-fluoro-1-benzofuran-3-yl)-1-[(2-phenylacetyl)amino]ethoxy]boronic acid.

Molecular Properties

Compound Name[(1R)-2-(7-fluoro-1-benzofuran-3-yl)-1-[(2-phenylacetyl)amino]ethoxy]boronic acid
PubChem CID142771926
Molecular FormulaC18H17BFNO5
Molecular Weight357.15 g/mol
Exact Mass357.12
IUPAC Name[(1R)-2-(7-fluoro-1-benzofuran-3-yl)-1-[(2-phenylacetyl)amino]ethoxy]boronic acid
SMILESO=C(Cc1ccccc1)N[C@@H](Cc1coc2c(F)cccc12)OB(O)O
InChIInChI=1S/C18H17BFNO5/c20-15-8-4-7-14-13(11-25-18(14)15)10-17(26-19(23)24)21-16(22)9-12-5-2-1-3-6-12/h1-8,11,17,23-24H,9-10H2,(H,21,22)/t17-/m1/s1
InChIKeySDXYWYSNLDTLEZ-QGZVFWFLSA-N
XLogP1.79
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.15
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(7-fluoro-1-benzofuran-3-yl)-1-[(2-phenylacetyl)amino]ethoxy]boronic acid?
The IUPAC name of [(1R)-2-(7-fluoro-1-benzofuran-3-yl)-1-[(2-phenylacetyl)amino]ethoxy]boronic acid (CID 142771926) is [(1R)-2-(7-fluoro-1-benzofuran-3-yl)-1-[(2-phenylacetyl)amino]ethoxy]boronic acid.
What is the SMILES notation for [(1R)-2-(7-fluoro-1-benzofuran-3-yl)-1-[(2-phenylacetyl)amino]ethoxy]boronic acid?
The canonical SMILES for [(1R)-2-(7-fluoro-1-benzofuran-3-yl)-1-[(2-phenylacetyl)amino]ethoxy]boronic acid is O=C(Cc1ccccc1)N[C@@H](Cc1coc2c(F)cccc12)OB(O)O.
What is the InChIKey of [(1R)-2-(7-fluoro-1-benzofuran-3-yl)-1-[(2-phenylacetyl)amino]ethoxy]boronic acid?
The InChIKey is SDXYWYSNLDTLEZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H17BFNO5/c20-15-8-4-7-14-13(11-25-18(14)15)10-17(26-19(23)24)21-16(22)9-12-5-2-1-3-6-12/h1-8,11,17,23-24H,9-10H2,(H,21,22)/t17-/m1/s1.
What are the key properties of [(1R)-2-(7-fluoro-1-benzofuran-3-yl)-1-[(2-phenylacetyl)amino]ethoxy]boronic acid?
[(1R)-2-(7-fluoro-1-benzofuran-3-yl)-1-[(2-phenylacetyl)amino]ethoxy]boronic acid has a molecular weight of 357.15 g/mol, XLogP of 1.79, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(7-fluoro-1-benzofuran-3-yl)-1-[(2-phenylacetyl)amino]ethoxy]boronic acid is sourced from PubChem (CID 142771926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).